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ENAMINE-ZINC03419789

 MMsINC code: MMs01431213
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1ccc(cc1)CNS(=O)(=O)c1cc(ccc1OC)C(=O)NCC1OCCC1
InChI:   InChI=1/C20H23ClN2O5S/c1-27-18-9-6-15(20(24)22-13-17-3-2-10-28-17)11-19(18)29(25,26)23-12-14-4-7-16(21)8-5-14/h4-9,11,17,23H,2-3,10,12-13H2,1H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -4.61658  SlogP: 3.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573982  Sterimol/B1: 2.21055  Sterimol/B2: 3.95769  Sterimol/B3: 5.28189
  Sterimol/B4: 7.27917  Sterimol/L: 21.9326 
 
 Surface and Volume Properties
  Accessible surface: 709.082  Positive charged surface: 415.545  Negative charged surface: 293.538  Volume: 387.125
  Hydrophobic surface: 576.519  Hydrophilic surface: 132.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.